[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone

C25H25N5O2 — CID 136508011

IUPAC[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)N3C[C@H](C)NC[C@H]3c3ccccc3)c12
InChIInChI=1S/C25H25N5O2/c1-15-14-30(22(13-26-15)18-6-4-3-5-7-18)25(32)20-12-21(17-8-10-19(31)11-9-17)27-24-23(20)16(2)28-29-24/h3-12,15,22,26,31H,13-14H2,1-2H3,(H,27,28,29)/t15-,22-/m0/s1
InChIKeyQNTCGYYJNCLDCX-NYHFZMIOSA-N
MW427.51 g/mol
LogP3.81
Rot. Bonds3

About [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone

[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone (PubChem CID 136508011) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone.

Molecular Properties

Compound Name[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone
PubChem CID136508011
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone
SMILESCc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)N3C[C@H](C)NC[C@H]3c3ccccc3)c12
InChIInChI=1S/C25H25N5O2/c1-15-14-30(22(13-26-15)18-6-4-3-5-7-18)25(32)20-12-21(17-8-10-19(31)11-9-17)27-24-23(20)16(2)28-29-24/h3-12,15,22,26,31H,13-14H2,1-2H3,(H,27,28,29)/t15-,22-/m0/s1
InChIKeyQNTCGYYJNCLDCX-NYHFZMIOSA-N
XLogP3.81
TPSA94.14 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[3-methyl-4-[[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methyl]-2H-pyrazolo[3,4-b]pyridin-6-yl]phenol
CID 136623217
[2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507911
[(2S)-2-(3-fluorophenyl)piperazin-1-yl]-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508063
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[2-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 136507950
(2-benzylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507830
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7-tetrahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507888
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-(3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)methanone
CID 136507887
2-(3-benzylpiperazin-1-yl)-1-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]ethanone
CID 136622575
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[3-(2-methylpropyl)piperazin-1-yl]methanone
CID 136508146
(3-butylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136507977
[6-(4-hydroxy-2-methylphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(3S)-3-methylpiperazin-1-yl]methanone
CID 136508165
(2,2-dimethylpiperazin-1-yl)-[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]methanone
CID 136508078

Frequently Asked Questions

What is the IUPAC name of [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone?
The IUPAC name of [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone (CID 136508011) is [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone.
What is the SMILES notation for [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone?
The canonical SMILES for [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone is Cc1[nH]nc2nc(-c3ccc(O)cc3)cc(C(=O)N3C[C@H](C)NC[C@H]3c3ccccc3)c12.
What is the InChIKey of [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone?
The InChIKey is QNTCGYYJNCLDCX-NYHFZMIOSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-15-14-30(22(13-26-15)18-6-4-3-5-7-18)25(32)20-12-21(17-8-10-19(31)11-9-17)27-24-23(20)16(2)28-29-24/h3-12,15,22,26,31H,13-14H2,1-2H3,(H,27,28,29)/t15-,22-/m0/s1.
What are the key properties of [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone?
[6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone has a molecular weight of 427.51 g/mol, XLogP of 3.81, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-hydroxyphenyl)-3-methyl-2H-pyrazolo[3,4-b]pyridin-4-yl]-[(2R,5S)-5-methyl-2-phenylpiperazin-1-yl]methanone is sourced from PubChem (CID 136508011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).